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tblite
Light-weight tight-binding framework
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Collection of information regarding the basis set of a system. More...
Data Fields | |
| integer | maxl = 0 |
| Maximum angular momentum of all basis functions, used to determine scratch size in integral calculation. | |
| integer | nsh = 0 |
| Number of shells in this basis set. | |
| integer | nao = 0 |
| Number of spherical atomic orbitals in this basis set. | |
| real(wp) | intcut = 0.0_wp |
| Integral cutoff as maximum exponent of Gaussian product theoreom to consider. | |
| real(wp) | min_alpha = huge(0.0_wp) |
| Smallest primitive exponent in the basis set. | |
| integer, dimension(:), allocatable | nsh_id |
| Number of shells for each species. | |
| integer, dimension(:), allocatable | nsh_at |
| Number of shells for each atom. | |
| integer, dimension(:), allocatable | nao_sh |
| Number of spherical atomic orbitals for each shell. | |
| integer, dimension(:), allocatable | iao_sh |
| Index offset for each shell in the atomic orbital space. | |
| integer, dimension(:), allocatable | ish_at |
| Index offset for each atom in the shell space. | |
| integer, dimension(:), allocatable | ao2at |
| Mapping from spherical atomic orbitals to the respective atom. | |
| integer, dimension(:), allocatable | ao2sh |
| Mapping from spherical atomic orbitals to the respective shell. | |
| integer, dimension(:), allocatable | sh2at |
| Mapping from shells to the respective atom. | |
| type(cgto_type), dimension(:, :), allocatable | cgto |
| Contracted Gaussian basis functions forming the basis set. | |
Collection of information regarding the basis set of a system.
1.10.0